2-(5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thiophen-2-yl)pyrrolidine

• ChemBase ID: 350687
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1sc(cc1)C1NCCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C20H21N3OS/c24-20(19-8-7-18(25-19)16-6-3-10-21-16)23-11-9-14-13-4-1-2-5-15(13)22-17(14)12-23/h1-2,4-5,7-8,16,21-22H,3,6,9-12H2
• InChIKey: YRPQNEKLXBLFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thiophen-2-yl)pyrrolidine
• IUPAC Traditional name: 2-(5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}thiophen-2-yl)pyrrolidine
• Synonyms: 2-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.039557695
• LogD (pH = 7.4): 1.1036993
• Log P: 3.1235971
• Molar Refractivity: 100.9492 cm^3
• Polarizability: 39.583256 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.64
• LOG S: -4.02
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2